- #1
gwr
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Hi!
Is anyone familiar with generating band structures from DFT simulations? I am using graphene, and am trying to plot the electronic structure at the high symmetry points (K, M, and gamma). Grappling to understand this theory, my questions are:
1. Is the location of the high symmetry points dependent upon the choice of the reciprocal lattice vectors, or only the geometry of the first Brillouin zone? For example, in my DFT simulation, I am using a supercell, so not the primitive cell. Hence my lattice vectors and thus reciprocal vectors are not primitive. Does this affect the whereabouts of the high symmetry points in my case?
2. Do any of the high symmetry points, as defined in reciprocal space, coincide with any physical features of the crystal lattice in real space? For example, I initially thought that the K and K' points coincided with the C-atom sites, but now think that this is incorrect.
3. In light of the above, is there a particularly easy way to calculate what lines I should plot the band structure along in order to map out the gamma-M-K-gamma path?
Any assistance would be greatly appreciated!
Thanks,
gwr
Is anyone familiar with generating band structures from DFT simulations? I am using graphene, and am trying to plot the electronic structure at the high symmetry points (K, M, and gamma). Grappling to understand this theory, my questions are:
1. Is the location of the high symmetry points dependent upon the choice of the reciprocal lattice vectors, or only the geometry of the first Brillouin zone? For example, in my DFT simulation, I am using a supercell, so not the primitive cell. Hence my lattice vectors and thus reciprocal vectors are not primitive. Does this affect the whereabouts of the high symmetry points in my case?
2. Do any of the high symmetry points, as defined in reciprocal space, coincide with any physical features of the crystal lattice in real space? For example, I initially thought that the K and K' points coincided with the C-atom sites, but now think that this is incorrect.
3. In light of the above, is there a particularly easy way to calculate what lines I should plot the band structure along in order to map out the gamma-M-K-gamma path?
Any assistance would be greatly appreciated!
Thanks,
gwr